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Compound Detail

CHEMBL1651418

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COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)[C@@H](C(N)=O)[C@@H](O)[C@@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1651418
Phase Preclinical
Structure Type MOL
InChI Key ZEBOEZKXYLVFKW-VRFYTPIESA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

526.4
MW (Da)
3.20
ALogP
6
HBA
3
HBD
111.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24BrNO6
MW 526.38
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 1.33

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 9.0 9.0 1.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.0 8.5233 1.0 3
HCT-116
CHEMBL394
 IC50 8.74 8.74 1.8 1
KB
CHEMBL398
 IC50 8.7 8.7 2.0 1
SK-OV-3
CHEMBL614925
 IC50 8.68 8.68 2.1 1
PC-3
CHEMBL390
 IC50 8.57 8.57 2.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1.0 nM 9.0 Cytotoxicity against human HL60 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 1.0 nM 9.0 Cytotoxicity against human MDA231 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 1.5 nM 8.82 Cytotoxicity against human MDA435 cells after 72 hrs by MTS assay 21142180
HCT-116 IC50 = 1.8 nM 8.74 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 21142180
KB IC50 = 2.0 nM 8.7 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21142180
SK-OV-3 IC50 = 2.1 nM 8.68 Cytotoxicity against human SKOV3 cells after 72 hrs by MTS assay 21142180
PC-3 IC50 = 2.7 nM 8.57 Cytotoxicity against human PC3 cells after 72 hrs by MTS assay 21142180
NON-PROTEIN TARGET IC50 = 18.0 nM 7.75 Cytotoxicity against human HL60R cells after 72 hrs by MTS assay 21142180

Literature References

PubMed DOI Target Context # Activities
21142180 10.1021/jm101318b NON-PROTEIN TARGET 3
21142180 10.1021/jm101318b HL-60 1
21142180 10.1021/jm101318b KB 1
21142180 10.1021/jm101318b HCT-116 1
21142180 10.1021/jm101318b SK-OV-3 1
21142180 10.1021/jm101318b PC-3 1

Data from ChEMBL 36 via Core Engine